An increased synergy between experimental and theoretical investigations in heterogeneous catalysis has become apparent during the last decade. Experimental work has extended from ultra-high vacuum and low temperature towards operando conditions. These developments have motivated the computational community to move from standard descriptive computational models, based on inspection of the potential energy surface at 0 K and low reactant concentrations (0 K/UHV model), to more realistic conditions. The transition from 0 K/UHV to operando models has been backed by significant developments in computer hardware and software over the past few decades. New methodological developments, designed to overcome part of the gap between 0 K/UHV and operando conditions, include (i) global optimization techniques, (ii) ab initio constrained thermodynamics, (iii) biased molecular dynamics, (iv) microkinetic models of reaction networks and (v) machine learning approaches. The goal of this PhD project is to further develop operando computation modelling concept and apply that to novel materials at experimental relevant conditions.
Five relevant publications of the research group:
Current research grants of the group:
“ Operando Modeling of Zeolites: Beyond the Chemical Intuition”, GA ČR 23-07616S (2023-2025)
Agreement of leader of the research group:Deadline is closed